2-(4-bromophenyl)-1,3-dioxolane;[4-(1,3-dioxolan-2-yl)phenyl]-trimethylstannane

C21H27BrO4Sn — CID 158283209

IUPAC2-(4-bromophenyl)-1,3-dioxolane;[4-(1,3-dioxolan-2-yl)phenyl]-trimethylstannane
SMILESBrc1ccc(C2OCCO2)cc1.C[Sn](C)(C)c1ccc(C2OCCO2)cc1
InChIInChI=1S/C9H9BrO2.C9H9O2.3CH3.Sn/c10-8-3-1-7(2-4-8)9-11-5-6-12-9;1-2-4-8(5-3-1)9-10-6-7-11-9;;;;/h1-4,9H,5-6H2;2-5,9H,6-7H2;3*1H3;
InChIKeyGKLMKDXKZGXYGJ-UHFFFAOYSA-N
MW542.06 g/mol
LogP4.77
Rot. Bonds3

About 2-(4-bromophenyl)-1,3-dioxolane;[4-(1,3-dioxolan-2-yl)phenyl]-trimethylstannane

2-(4-bromophenyl)-1,3-dioxolane;[4-(1,3-dioxolan-2-yl)phenyl]-trimethylstannane (PubChem CID 158283209) has the molecular formula C21H27BrO4Sn and a molecular weight of 542.06 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1,3-dioxolane;[4-(1,3-dioxolan-2-yl)phenyl]-trimethylstannane.

Molecular Properties

Compound Name2-(4-bromophenyl)-1,3-dioxolane;[4-(1,3-dioxolan-2-yl)phenyl]-trimethylstannane
PubChem CID158283209
Molecular FormulaC21H27BrO4Sn
Molecular Weight542.06 g/mol
Exact Mass542.01
IUPAC Name2-(4-bromophenyl)-1,3-dioxolane;[4-(1,3-dioxolan-2-yl)phenyl]-trimethylstannane
SMILESBrc1ccc(C2OCCO2)cc1.C[Sn](C)(C)c1ccc(C2OCCO2)cc1
InChIInChI=1S/C9H9BrO2.C9H9O2.3CH3.Sn/c10-8-3-1-7(2-4-8)9-11-5-6-12-9;1-2-4-8(5-3-1)9-10-6-7-11-9;;;;/h1-4,9H,5-6H2;2-5,9H,6-7H2;3*1H3;
InChIKeyGKLMKDXKZGXYGJ-UHFFFAOYSA-N
XLogP4.77
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.06
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenyl)-1,3-dioxolane;ethyl formate
CID 174654427
2-[4-(dibromomethyl)phenyl]-1,3-dioxolane
CID 139917470
4-(1,3-dioxolan-2-yl)-N-[4-(1,3-dioxolan-2-yl)phenyl]aniline
CID 86258852
tris[4-(1,3-dioxolan-2-yl)phenyl]bismuthane
CID 45158487
bromo-[4-(1,3-dioxolan-2-yl)phenyl]methanol
CID 139917472
2-(4-bromophenyl)-5-pentyl-1,3-dioxane
CID 5194456
4-(4-bromophenyl)-1-[4-(1,3-dioxolan-2-yl)phenyl]-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 102053266
2-bromo-4-(1,3-dioxolan-2-yl)pyridine
CID 14696507
2-(4-bromo-3-chlorophenyl)-1,3-dioxolane
CID 91619451
2-[4-(difluoromethyl)phenyl]-1,3-dioxolane
CID 138980395
(3-bromophenyl)-[4-(1,3-dioxolan-2-yl)phenyl]methanone
CID 24726716
2-[4-(1,3-dioxolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 24874395

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1,3-dioxolane;[4-(1,3-dioxolan-2-yl)phenyl]-trimethylstannane?
The IUPAC name of 2-(4-bromophenyl)-1,3-dioxolane;[4-(1,3-dioxolan-2-yl)phenyl]-trimethylstannane (CID 158283209) is 2-(4-bromophenyl)-1,3-dioxolane;[4-(1,3-dioxolan-2-yl)phenyl]-trimethylstannane.
What is the SMILES notation for 2-(4-bromophenyl)-1,3-dioxolane;[4-(1,3-dioxolan-2-yl)phenyl]-trimethylstannane?
The canonical SMILES for 2-(4-bromophenyl)-1,3-dioxolane;[4-(1,3-dioxolan-2-yl)phenyl]-trimethylstannane is Brc1ccc(C2OCCO2)cc1.C[Sn](C)(C)c1ccc(C2OCCO2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-1,3-dioxolane;[4-(1,3-dioxolan-2-yl)phenyl]-trimethylstannane?
The InChIKey is GKLMKDXKZGXYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2.C9H9O2.3CH3.Sn/c10-8-3-1-7(2-4-8)9-11-5-6-12-9;1-2-4-8(5-3-1)9-10-6-7-11-9;;;;/h1-4,9H,5-6H2;2-5,9H,6-7H2;3*1H3;.
What are the key properties of 2-(4-bromophenyl)-1,3-dioxolane;[4-(1,3-dioxolan-2-yl)phenyl]-trimethylstannane?
2-(4-bromophenyl)-1,3-dioxolane;[4-(1,3-dioxolan-2-yl)phenyl]-trimethylstannane has a molecular weight of 542.06 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1,3-dioxolane;[4-(1,3-dioxolan-2-yl)phenyl]-trimethylstannane is sourced from PubChem (CID 158283209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).